Molecule card · MolClass #10216
3155707
3155707: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3155707HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10216
- InChIKey
- NXJNINUNSFIGJN-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c1ccc(cc1c2nc4ccccc4(nc23))Cl
- Standard InChI
- InChI=1S/C15H10ClN3/c1-19-13-7-6-9(16)8-10(13)14-15(19)18-12-5-3-2-4-11(12)17-14/h2-8H,1H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1[nH]c4ccccc34
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.214
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
HSP90 PPI Inhibition
Dataset #9 · 3155707